4-amino-3-(4-ethoxyphenyl)-N-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide

C17H17N3O3S2 — CID 1301315

IUPAC4-amino-3-(4-ethoxyphenyl)-N-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide
SMILESCCOc1ccc(-n2c(N)c(C(=O)NCc3ccco3)sc2=S)cc1
InChIInChI=1S/C17H17N3O3S2/c1-2-22-12-7-5-11(6-8-12)20-15(18)14(25-17(20)24)16(21)19-10-13-4-3-9-23-13/h3-9H,2,10,18H2,1H3,(H,19,21)
InChIKeyKZRYAFVXYYGRHS-UHFFFAOYSA-N
MW375.48 g/mol
LogP3.77
Rot. Bonds6

About 4-amino-3-(4-ethoxyphenyl)-N-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide

4-amino-3-(4-ethoxyphenyl)-N-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide (PubChem CID 1301315) has the molecular formula C17H17N3O3S2 and a molecular weight of 375.48 g/mol. Its IUPAC name is 4-amino-3-(4-ethoxyphenyl)-N-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-amino-3-(4-ethoxyphenyl)-N-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide
PubChem CID1301315
Molecular FormulaC17H17N3O3S2
Molecular Weight375.48 g/mol
Exact Mass375.07
IUPAC Name4-amino-3-(4-ethoxyphenyl)-N-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide
SMILESCCOc1ccc(-n2c(N)c(C(=O)NCc3ccco3)sc2=S)cc1
InChIInChI=1S/C17H17N3O3S2/c1-2-22-12-7-5-11(6-8-12)20-15(18)14(25-17(20)24)16(21)19-10-13-4-3-9-23-13/h3-9H,2,10,18H2,1H3,(H,19,21)
InChIKeyKZRYAFVXYYGRHS-UHFFFAOYSA-N
XLogP3.77
TPSA82.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.48
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_B(17)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-Furfuryl-3-phenyl-2-thiourea
CID 689750
1-(4-ethoxyphenyl)-N-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxamide
CID 2955360
N-(2-furylmethyl)-1-(4-methoxyphenyl)-5-oxo-3-pyrrolidinecarboxamide
CID 2981070
Pyrimidine-5-carbonitrile, 2-furan-2-yl-6-mercapto-4-oxo-1-phenyl-1,2,3,4-tetrahydro-
CID 3157044
1-(4-butoxyphenyl)-N-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxamide
CID 2921642
N-{2-[(4-ethoxyphenyl)amino]-2-oxoethyl}furan-2-carboxamide
CID 2982164
2-N-(furan-2-ylmethyl)-1-N-phenylpyrrolidine-1,2-dicarboxamide
CID 3219765
2-N-(furan-2-ylmethyl)-1-N-(3-methoxyphenyl)pyrrolidine-1,2-dicarboxamide
CID 3221395
1-(Furan-2-ylmethyl)-3-(2-methoxyphenyl)urea
CID 239709
N-[[4-(diethylamino)phenyl]carbamothioyl]furan-2-carboxamide
CID 739340
N-[4-(dimethylamino)benzyl]-N'-(4-ethoxyphenyl)-N-(2-furylmethyl)thiourea
CID 1237579
1-[[4-(Dimethylamino)phenyl]methyl]-1-(2-furanylmethyl)-3-(4-methoxyphenyl)thiourea
CID 1256804

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(4-ethoxyphenyl)-N-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide?
The IUPAC name of 4-amino-3-(4-ethoxyphenyl)-N-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide (CID 1301315) is 4-amino-3-(4-ethoxyphenyl)-N-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 4-amino-3-(4-ethoxyphenyl)-N-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide?
The canonical SMILES for 4-amino-3-(4-ethoxyphenyl)-N-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide is CCOc1ccc(-n2c(N)c(C(=O)NCc3ccco3)sc2=S)cc1.
What is the InChIKey of 4-amino-3-(4-ethoxyphenyl)-N-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide?
The InChIKey is KZRYAFVXYYGRHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3S2/c1-2-22-12-7-5-11(6-8-12)20-15(18)14(25-17(20)24)16(21)19-10-13-4-3-9-23-13/h3-9H,2,10,18H2,1H3,(H,19,21).
What are the key properties of 4-amino-3-(4-ethoxyphenyl)-N-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide?
4-amino-3-(4-ethoxyphenyl)-N-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide has a molecular weight of 375.48 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(4-ethoxyphenyl)-N-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 1301315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).